FMO DATABASE

FMODB ID: 3QKLL

Calculation Name: 1D2O-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1D2O

Chain ID: A

ChEMBL ID:

UniProt ID: Q53654

Base Structure: X-ray

Registration Date: 2023-03-13

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	187
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2015498.625967
FMO2-HF: Nuclear repulsion	1941624.921691
FMO2-HF: Total energy	-73873.704276
FMO2-MP2: Total energy	-74092.96934

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:535:GLU)

Summations of interaction energy for fragment #1(A:535:GLU)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-19.54	-18.882	21.234	-10.601	-11.291	0.112

Interaction energy analysis for fragmet #1(A:535:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.813 / q_NPA : -0.888

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	537	THR	0	0.019	-0.003	3.453	7.824	10.131	0.081	-0.869	-1.519	0.005
4	A	538	SER	0	-0.013	-0.011	6.162	-4.270	-4.270	0.000	0.000	0.000	0.000
5	A	539	SER	0	-0.009	0.001	9.835	0.383	0.383	0.000	0.000	0.000	0.000
6	A	540	ILE	0	0.017	0.015	12.809	-1.466	-1.466	0.000	0.000	0.000	0.000
7	A	541	GLY	0	0.049	0.039	15.608	0.321	0.321	0.000	0.000	0.000	0.000
8	A	542	GLU	-1	-0.891	-0.929	19.186	14.838	14.838	0.000	0.000	0.000	0.000
9	A	543	LYS	1	0.788	0.915	22.914	-11.416	-11.416	0.000	0.000	0.000	0.000
10	A	544	VAL	0	-0.036	-0.018	26.210	-0.098	-0.098	0.000	0.000	0.000	0.000
11	A	545	TRP	0	-0.007	-0.011	29.064	-0.098	-0.098	0.000	0.000	0.000	0.000
12	A	546	ASP	-1	-0.861	-0.927	32.730	9.423	9.423	0.000	0.000	0.000	0.000
13	A	547	ASP	-1	-0.685	-0.819	35.198	8.765	8.765	0.000	0.000	0.000	0.000
14	A	548	LYS	1	0.838	0.915	38.479	-7.564	-7.564	0.000	0.000	0.000	0.000
15	A	549	ASP	-1	-0.905	-0.954	37.949	8.370	8.370	0.000	0.000	0.000	0.000
16	A	550	ASN	0	0.027	0.020	38.710	-0.201	-0.201	0.000	0.000	0.000	0.000
17	A	551	GLN	0	-0.020	0.001	40.546	-0.208	-0.208	0.000	0.000	0.000	0.000
18	A	552	ASP	-1	-0.783	-0.854	43.622	7.087	7.087	0.000	0.000	0.000	0.000
19	A	553	GLY	0	-0.044	-0.009	42.746	-0.121	-0.121	0.000	0.000	0.000	0.000
20	A	554	LYS	1	0.793	0.865	40.993	-7.486	-7.486	0.000	0.000	0.000	0.000
21	A	555	ARG	1	0.867	0.915	34.412	-9.079	-9.079	0.000	0.000	0.000	0.000
22	A	556	PRO	0	-0.031	0.005	33.961	-0.154	-0.154	0.000	0.000	0.000	0.000
23	A	557	GLU	-1	-0.866	-0.948	34.167	9.450	9.450	0.000	0.000	0.000	0.000
24	A	558	LYS	1	0.754	0.869	29.857	-10.485	-10.485	0.000	0.000	0.000	0.000
25	A	559	VAL	0	0.000	0.013	27.288	-0.333	-0.333	0.000	0.000	0.000	0.000
26	A	560	SER	0	0.002	-0.030	26.476	0.058	0.058	0.000	0.000	0.000	0.000
27	A	561	VAL	0	0.024	0.032	21.306	-0.102	-0.102	0.000	0.000	0.000	0.000
28	A	562	ASN	0	-0.017	-0.042	21.432	0.243	0.243	0.000	0.000	0.000	0.000
29	A	563	LEU	0	-0.018	-0.001	13.739	0.312	0.312	0.000	0.000	0.000	0.000
30	A	564	LEU	0	0.007	0.001	17.886	-0.251	-0.251	0.000	0.000	0.000	0.000
31	A	565	ALA	0	0.025	-0.010	13.078	1.476	1.476	0.000	0.000	0.000	0.000
32	A	566	ASN	0	-0.055	-0.027	12.727	-0.034	-0.034	0.000	0.000	0.000	0.000
33	A	567	GLY	0	0.083	0.039	16.136	-0.820	-0.820	0.000	0.000	0.000	0.000
34	A	568	GLU	-1	-0.908	-0.940	17.841	13.930	13.930	0.000	0.000	0.000	0.000
35	A	569	LYS	1	0.824	0.917	18.022	-11.658	-11.658	0.000	0.000	0.000	0.000
36	A	570	VAL	0	-0.001	0.006	14.408	-0.299	-0.299	0.000	0.000	0.000	0.000
37	A	571	LYS	1	0.851	0.937	12.378	-22.791	-22.791	0.000	0.000	0.000	0.000
38	A	572	THR	0	0.003	-0.008	18.379	-0.062	-0.062	0.000	0.000	0.000	0.000
39	A	573	LEU	0	-0.061	-0.025	18.121	0.240	0.240	0.000	0.000	0.000	0.000
40	A	574	ASP	-1	-0.764	-0.841	22.419	11.192	11.192	0.000	0.000	0.000	0.000
41	A	575	VAL	0	-0.068	-0.024	23.301	0.388	0.388	0.000	0.000	0.000	0.000
42	A	576	THR	0	0.012	-0.045	25.890	-0.348	-0.348	0.000	0.000	0.000	0.000
43	A	577	SER	0	0.018	0.002	28.180	0.364	0.364	0.000	0.000	0.000	0.000
44	A	578	GLU	-1	-0.893	-0.911	28.633	10.735	10.735	0.000	0.000	0.000	0.000
45	A	579	THR	0	-0.052	-0.033	23.778	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	580	ASN	0	-0.061	-0.037	24.751	0.271	0.271	0.000	0.000	0.000	0.000
47	A	581	TRP	0	0.003	0.008	26.487	0.156	0.156	0.000	0.000	0.000	0.000
48	A	582	LYS	1	0.896	0.953	20.691	-14.687	-14.687	0.000	0.000	0.000	0.000
49	A	583	TYR	0	-0.011	-0.021	18.232	-0.230	-0.230	0.000	0.000	0.000	0.000
50	A	584	GLU	-1	-0.824	-0.933	13.544	22.598	22.598	0.000	0.000	0.000	0.000
51	A	585	PHE	0	-0.025	0.002	14.371	-0.018	-0.018	0.000	0.000	0.000	0.000
52	A	586	LYS	1	0.875	0.924	11.376	-20.603	-20.603	0.000	0.000	0.000	0.000
53	A	587	ASP	-1	-0.936	-0.966	8.246	29.010	29.010	0.000	0.000	0.000	0.000
54	A	588	LEU	0	-0.028	0.002	8.119	-3.102	-3.102	0.000	0.000	0.000	0.000
55	A	589	PRO	0	0.044	0.024	4.713	6.953	7.000	-0.001	-0.035	-0.010	0.000
56	A	590	LYS	1	0.869	0.923	1.651	-126.155	-128.857	18.637	-8.553	-7.382	0.096
57	A	591	TYR	0	-0.058	-0.039	2.533	-3.309	-2.303	2.517	-1.144	-2.380	0.011
58	A	592	ASP	-1	-0.826	-0.920	5.968	22.187	22.187	0.000	0.000	0.000	0.000
59	A	593	GLU	-1	-0.937	-0.972	8.850	17.515	17.515	0.000	0.000	0.000	0.000
60	A	594	GLY	0	-0.020	-0.001	8.625	-1.105	-1.105	0.000	0.000	0.000	0.000
61	A	595	LYS	1	0.793	0.914	9.200	-20.773	-20.773	0.000	0.000	0.000	0.000
62	A	596	LYS	1	0.825	0.882	7.752	-24.311	-24.311	0.000	0.000	0.000	0.000
63	A	597	ILE	0	-0.011	0.002	7.545	-3.456	-3.456	0.000	0.000	0.000	0.000
64	A	598	GLU	-1	-0.824	-0.886	10.419	23.218	23.218	0.000	0.000	0.000	0.000
65	A	599	TYR	0	-0.044	-0.043	8.345	-2.199	-2.199	0.000	0.000	0.000	0.000
66	A	600	THR	0	0.008	0.010	14.152	-0.177	-0.177	0.000	0.000	0.000	0.000
67	A	601	VAL	0	-0.002	-0.001	17.794	0.358	0.358	0.000	0.000	0.000	0.000
68	A	602	THR	0	0.008	-0.002	20.367	-0.422	-0.422	0.000	0.000	0.000	0.000
69	A	603	GLU	-1	-0.738	-0.877	23.854	12.220	12.220	0.000	0.000	0.000	0.000
70	A	604	ASP	-1	-0.827	-0.889	26.625	11.690	11.690	0.000	0.000	0.000	0.000
71	A	605	HIS	0	-0.049	-0.055	29.157	-0.093	-0.093	0.000	0.000	0.000	0.000
72	A	606	VAL	0	-0.016	0.001	31.596	-0.126	-0.126	0.000	0.000	0.000	0.000
73	A	607	LYS	1	0.782	0.858	34.477	-7.915	-7.915	0.000	0.000	0.000	0.000
74	A	608	ASP	-1	-0.867	-0.931	38.321	7.695	7.695	0.000	0.000	0.000	0.000
75	A	609	TYR	0	-0.018	-0.026	34.915	-0.103	-0.103	0.000	0.000	0.000	0.000
76	A	610	THR	0	-0.013	-0.003	34.521	0.029	0.029	0.000	0.000	0.000	0.000
77	A	611	THR	0	-0.020	-0.023	28.604	0.130	0.130	0.000	0.000	0.000	0.000
78	A	612	ASP	-1	-0.883	-0.940	29.685	10.915	10.915	0.000	0.000	0.000	0.000
79	A	613	ILE	0	0.004	0.009	23.178	0.149	0.149	0.000	0.000	0.000	0.000
80	A	614	ASN	0	-0.013	-0.007	23.953	0.454	0.454	0.000	0.000	0.000	0.000
81	A	615	GLY	0	0.038	0.021	19.801	0.217	0.217	0.000	0.000	0.000	0.000
82	A	616	THR	0	-0.064	-0.063	17.516	0.879	0.879	0.000	0.000	0.000	0.000
83	A	617	THR	0	-0.010	0.010	19.890	-0.228	-0.228	0.000	0.000	0.000	0.000
84	A	618	ILE	0	-0.040	-0.014	22.588	-0.266	-0.266	0.000	0.000	0.000	0.000
85	A	619	THR	0	0.027	0.006	25.752	-0.295	-0.295	0.000	0.000	0.000	0.000
86	A	620	ASN	0	-0.051	-0.036	29.285	-0.170	-0.170	0.000	0.000	0.000	0.000
87	A	621	LYS	1	0.846	0.916	32.281	-10.223	-10.223	0.000	0.000	0.000	0.000
88	A	622	TYR	0	-0.064	-0.056	35.612	-0.033	-0.033	0.000	0.000	0.000	0.000
89	A	623	THR	0	-0.031	-0.016	38.742	-0.022	-0.022	0.000	0.000	0.000	0.000
90	A	624	PRO	0	0.002	0.010	40.890	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	625	GLY	0	-0.041	-0.022	43.532	-0.154	-0.154	0.000	0.000	0.000	0.000
92	A	626	GLU	-1	-0.963	-0.984	41.040	7.850	7.850	0.000	0.000	0.000	0.000
93	A	627	THR	0	-0.004	0.006	36.699	0.207	0.207	0.000	0.000	0.000	0.000
94	A	628	SER	0	0.009	0.010	32.741	-0.013	-0.013	0.000	0.000	0.000	0.000
95	A	629	ALA	0	-0.039	-0.018	32.944	-0.042	-0.042	0.000	0.000	0.000	0.000
96	A	630	THR	0	0.003	0.003	26.592	-0.080	-0.080	0.000	0.000	0.000	0.000
97	A	631	VAL	0	-0.031	0.000	28.216	-0.103	-0.103	0.000	0.000	0.000	0.000
98	A	632	THR	0	0.024	0.004	21.494	0.195	0.195	0.000	0.000	0.000	0.000
99	A	633	LYS	1	0.696	0.858	24.391	-11.858	-11.858	0.000	0.000	0.000	0.000
100	A	634	ASN	0	-0.008	-0.022	20.275	1.071	1.071	0.000	0.000	0.000	0.000
101	A	635	TRP	0	-0.025	-0.033	20.715	-1.127	-1.127	0.000	0.000	0.000	0.000
102	A	636	ASP	-1	-0.856	-0.911	20.316	13.375	13.375	0.000	0.000	0.000	0.000
103	A	637	ASP	-1	-0.760	-0.894	20.365	13.358	13.358	0.000	0.000	0.000	0.000
104	A	638	ASN	0	-0.030	0.000	18.026	0.030	0.030	0.000	0.000	0.000	0.000
105	A	639	ASN	0	0.054	0.027	13.735	0.504	0.504	0.000	0.000	0.000	0.000
106	A	640	ASN	0	0.058	0.034	17.881	-1.021	-1.021	0.000	0.000	0.000	0.000
107	A	641	GLN	0	0.008	0.002	19.188	-0.800	-0.800	0.000	0.000	0.000	0.000
108	A	642	ASP	-1	-0.832	-0.890	21.504	10.172	10.172	0.000	0.000	0.000	0.000
109	A	643	GLY	0	-0.016	-0.014	23.766	-0.454	-0.454	0.000	0.000	0.000	0.000
110	A	644	LYS	1	0.778	0.879	25.090	-10.571	-10.571	0.000	0.000	0.000	0.000
111	A	645	ARG	1	0.877	0.952	18.983	-14.917	-14.917	0.000	0.000	0.000	0.000
112	A	646	PRO	0	-0.046	-0.011	25.825	-0.019	-0.019	0.000	0.000	0.000	0.000
113	A	647	THR	0	0.022	-0.012	25.250	0.307	0.307	0.000	0.000	0.000	0.000
114	A	648	GLU	-1	-0.929	-0.958	25.469	11.062	11.062	0.000	0.000	0.000	0.000
115	A	649	ILE	0	-0.046	-0.013	27.713	-0.331	-0.331	0.000	0.000	0.000	0.000
116	A	650	LYS	1	0.909	0.964	30.003	-8.616	-8.616	0.000	0.000	0.000	0.000
117	A	651	VAL	0	0.042	0.016	30.700	-0.143	-0.143	0.000	0.000	0.000	0.000
118	A	652	GLU	-1	-0.833	-0.931	33.662	7.807	7.807	0.000	0.000	0.000	0.000
119	A	653	LEU	0	0.020	0.027	34.854	0.066	0.066	0.000	0.000	0.000	0.000
120	A	654	TYR	0	-0.059	-0.034	36.908	-0.341	-0.341	0.000	0.000	0.000	0.000
121	A	655	GLN	0	0.027	0.000	39.324	-0.018	-0.018	0.000	0.000	0.000	0.000
122	A	656	ASP	-1	-0.811	-0.898	42.093	7.079	7.079	0.000	0.000	0.000	0.000
123	A	657	GLY	0	0.000	0.005	42.696	-0.185	-0.185	0.000	0.000	0.000	0.000
124	A	658	LYS	1	0.773	0.892	44.041	-7.158	-7.158	0.000	0.000	0.000	0.000
125	A	659	ALA	0	0.073	0.043	42.217	0.169	0.169	0.000	0.000	0.000	0.000
126	A	660	THR	0	-0.069	-0.070	40.261	-0.119	-0.119	0.000	0.000	0.000	0.000
127	A	661	GLY	0	-0.026	-0.005	42.026	-0.085	-0.085	0.000	0.000	0.000	0.000
128	A	662	LYS	1	0.870	0.951	37.534	-7.996	-7.996	0.000	0.000	0.000	0.000
129	A	663	THR	0	-0.032	-0.020	36.304	0.200	0.200	0.000	0.000	0.000	0.000
130	A	664	ALA	0	0.025	0.024	31.160	0.051	0.051	0.000	0.000	0.000	0.000
131	A	665	ILE	0	-0.007	-0.008	29.361	-0.225	-0.225	0.000	0.000	0.000	0.000
132	A	666	LEU	0	-0.020	0.015	26.055	0.192	0.192	0.000	0.000	0.000	0.000
133	A	667	ASN	0	0.070	0.021	24.559	0.235	0.235	0.000	0.000	0.000	0.000
134	A	668	GLU	-1	-0.835	-0.913	18.553	16.457	16.457	0.000	0.000	0.000	0.000
135	A	669	SER	0	-0.134	-0.079	20.743	0.422	0.422	0.000	0.000	0.000	0.000
136	A	670	ASN	0	0.024	0.002	23.257	0.158	0.158	0.000	0.000	0.000	0.000
137	A	671	ASN	0	-0.013	-0.013	17.313	-0.759	-0.759	0.000	0.000	0.000	0.000
138	A	672	TRP	0	-0.058	-0.024	19.836	-0.439	-0.439	0.000	0.000	0.000	0.000
139	A	673	THR	0	0.012	0.001	21.829	-0.378	-0.378	0.000	0.000	0.000	0.000
140	A	674	HIS	0	-0.028	-0.013	24.447	-0.173	-0.173	0.000	0.000	0.000	0.000
141	A	675	THR	0	0.003	-0.004	27.883	0.164	0.164	0.000	0.000	0.000	0.000
142	A	676	TRP	0	-0.056	-0.032	30.313	-0.143	-0.143	0.000	0.000	0.000	0.000
143	A	677	THR	0	0.044	0.009	34.138	0.055	0.055	0.000	0.000	0.000	0.000
144	A	678	GLY	0	0.043	0.034	36.651	-0.129	-0.129	0.000	0.000	0.000	0.000
145	A	679	LEU	0	-0.061	-0.032	36.318	-0.157	-0.157	0.000	0.000	0.000	0.000
146	A	680	ASP	-1	-0.831	-0.912	40.683	7.358	7.358	0.000	0.000	0.000	0.000
147	A	681	GLU	-1	-0.720	-0.837	39.875	8.210	8.210	0.000	0.000	0.000	0.000
148	A	682	LYS	1	0.839	0.894	42.737	-7.021	-7.021	0.000	0.000	0.000	0.000
149	A	683	ALA	0	0.063	0.041	46.325	-0.056	-0.056	0.000	0.000	0.000	0.000
150	A	684	LYS	1	0.911	0.938	49.074	-5.909	-5.909	0.000	0.000	0.000	0.000
151	A	685	GLY	0	0.054	0.045	51.222	-0.112	-0.112	0.000	0.000	0.000	0.000
152	A	686	GLN	0	-0.003	-0.003	48.419	0.046	0.046	0.000	0.000	0.000	0.000
153	A	687	GLN	0	0.011	0.013	40.202	-0.090	-0.090	0.000	0.000	0.000	0.000
154	A	688	VAL	0	-0.075	-0.012	43.030	-0.106	-0.106	0.000	0.000	0.000	0.000
155	A	689	LYS	1	0.813	0.879	40.004	-7.148	-7.148	0.000	0.000	0.000	0.000
156	A	690	TYR	0	0.002	-0.027	37.079	-0.182	-0.182	0.000	0.000	0.000	0.000
157	A	691	THR	0	0.005	0.011	35.458	0.082	0.082	0.000	0.000	0.000	0.000
158	A	692	VAL	0	0.005	0.005	31.296	-0.054	-0.054	0.000	0.000	0.000	0.000
159	A	693	GLU	-1	-0.879	-0.904	34.637	8.056	8.056	0.000	0.000	0.000	0.000
160	A	694	GLU	-1	-0.754	-0.860	30.060	10.491	10.491	0.000	0.000	0.000	0.000
161	A	695	LEU	0	-0.016	-0.010	34.024	-0.219	-0.219	0.000	0.000	0.000	0.000
162	A	696	THR	0	-0.028	-0.006	32.106	-0.142	-0.142	0.000	0.000	0.000	0.000
163	A	697	LYN	0	0.094	0.062	33.713	0.124	0.124	0.000	0.000	0.000	0.000
164	A	698	VAL	0	0.019	0.013	28.888	-0.066	-0.066	0.000	0.000	0.000	0.000
165	A	699	LYS	1	0.853	0.903	32.130	-8.104	-8.104	0.000	0.000	0.000	0.000
166	A	700	GLY	0	0.031	0.020	31.415	0.127	0.127	0.000	0.000	0.000	0.000
167	A	701	TYR	0	-0.041	-0.047	23.945	0.025	0.025	0.000	0.000	0.000	0.000
168	A	702	THR	0	-0.081	-0.021	29.907	-0.381	-0.381	0.000	0.000	0.000	0.000
169	A	703	THR	0	0.011	-0.008	29.733	0.399	0.399	0.000	0.000	0.000	0.000
170	A	704	HIS	0	-0.002	0.005	29.559	-0.501	-0.501	0.000	0.000	0.000	0.000
171	A	705	VAL	0	-0.008	-0.013	29.647	0.342	0.342	0.000	0.000	0.000	0.000
172	A	706	ASP	-1	-0.848	-0.893	28.122	10.339	10.339	0.000	0.000	0.000	0.000
173	A	707	ASN	0	0.022	-0.028	30.118	0.085	0.085	0.000	0.000	0.000	0.000
174	A	708	ASN	0	-0.082	-0.052	31.003	-0.496	-0.496	0.000	0.000	0.000	0.000
175	A	709	ASP	-1	-0.784	-0.875	30.107	10.186	10.186	0.000	0.000	0.000	0.000
176	A	710	MET	0	-0.027	-0.010	30.959	0.142	0.142	0.000	0.000	0.000	0.000
177	A	711	GLY	0	0.022	0.017	30.034	-0.013	-0.013	0.000	0.000	0.000	0.000
178	A	712	ASN	0	-0.003	-0.007	24.608	1.047	1.047	0.000	0.000	0.000	0.000
179	A	713	LEU	0	-0.001	0.024	27.598	-0.104	-0.104	0.000	0.000	0.000	0.000
180	A	714	ILE	0	0.011	0.009	22.893	0.375	0.375	0.000	0.000	0.000	0.000
181	A	715	THR	0	-0.022	-0.002	26.571	-0.499	-0.499	0.000	0.000	0.000	0.000
182	A	716	THR	0	0.004	-0.003	24.303	0.476	0.476	0.000	0.000	0.000	0.000
183	A	717	ASN	0	-0.039	-0.038	25.537	-0.416	-0.416	0.000	0.000	0.000	0.000
184	A	718	LYS	1	0.943	0.972	25.092	-10.078	-10.078	0.000	0.000	0.000	0.000
185	A	719	TYR	0	-0.051	-0.048	25.305	-0.691	-0.691	0.000	0.000	0.000	0.000
186	A	720	THR	0	-0.068	-0.047	27.012	0.084	0.084	0.000	0.000	0.000	0.000
187	A	721	PRO	0	-0.011	0.015	28.802	-0.451	-0.451	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:535:GLU)